5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide

C23H19FN4O2S — CID 59777105

IUPAC5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4ccccc4)ncc3F)s2)c1
InChIInChI=1S/C23H19FN4O2S/c1-30-17-9-5-6-15(12-17)13-25-22(29)20-11-10-19(31-20)21-18(24)14-26-23(28-21)27-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyRXDLDTCQYIWXCX-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.03
Rot. Bonds7

About 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide

5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 59777105) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID59777105
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4ccccc4)ncc3F)s2)c1
InChIInChI=1S/C23H19FN4O2S/c1-30-17-9-5-6-15(12-17)13-25-22(29)20-11-10-19(31-20)21-18(24)14-26-23(28-21)27-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyRXDLDTCQYIWXCX-UHFFFAOYSA-N
XLogP5.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 59777105) is 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1cccc(CNC(=O)c2ccc(-c3nc(Nc4ccccc4)ncc3F)s2)c1.
What is the InChIKey of 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is RXDLDTCQYIWXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-30-17-9-5-6-15(12-17)13-25-22(29)20-11-10-19(31-20)21-18(24)14-26-23(28-21)27-16-7-3-2-4-8-16/h2-12,14H,13H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).